N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

C19H20N4O3S — CID 2963831

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1sc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C19H20N4O3S/c1-12-13(2)27-19(15(12)11-20)21-18(24)14-6-7-16(17(10-14)23(25)26)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24)
InChIKeyCNBKFLZKNRIUJC-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.39
Rot. Bonds4

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 2963831) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID2963831
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1sc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C19H20N4O3S/c1-12-13(2)27-19(15(12)11-20)21-18(24)14-6-7-16(17(10-14)23(25)26)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24)
InChIKeyCNBKFLZKNRIUJC-UHFFFAOYSA-N
XLogP4.39
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 2963831) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is Cc1sc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is CNBKFLZKNRIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-13(2)27-19(15(12)11-20)21-18(24)14-6-7-16(17(10-14)23(25)26)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 384.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 2963831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).